3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

C11H15ClN6O — CID 22693713

IUPAC3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCOc1ccc(/C=N/Nc2nnc(C)n2N)cc1.Cl
InChIInChI=1S/C11H14N6O.ClH/c1-8-14-16-11(17(8)12)15-13-7-9-3-5-10(18-2)6-4-9;/h3-7H,12H2,1-2H3,(H,15,16);1H/b13-7+;
InChIKeyDCKSJUHTNMZEEL-FTPOTTDRSA-N
MW282.74 g/mol
LogP1.18
Rot. Bonds4

About 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride

3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (PubChem CID 22693713) has the molecular formula C11H15ClN6O and a molecular weight of 282.74 g/mol. Its IUPAC name is 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
PubChem CID22693713
Molecular FormulaC11H15ClN6O
Molecular Weight282.74 g/mol
Exact Mass282.10
IUPAC Name3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
SMILESCOc1ccc(/C=N/Nc2nnc(C)n2N)cc1.Cl
InChIInChI=1S/C11H14N6O.ClH/c1-8-14-16-11(17(8)12)15-13-7-9-3-5-10(18-2)6-4-9;/h3-7H,12H2,1-2H3,(H,15,16);1H/b13-7+;
InChIKeyDCKSJUHTNMZEEL-FTPOTTDRSA-N
XLogP1.18
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.74
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6393141
3-N-[(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 577046
3-N-[[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 4615809
3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6165007
4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4175355
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17048707
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 17048718
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;hydrochloride
CID 135829845
4-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethoxyphenol;dihydrochloride
CID 136611931
3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529432
4-[(E)-[[4-amino-5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]phenol
CID 135838346
3-N-[(E)-(3-bromophenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 45042743

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The IUPAC name of 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride (CID 22693713) is 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The canonical SMILES for 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is COc1ccc(/C=N/Nc2nnc(C)n2N)cc1.Cl.
What is the InChIKey of 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
The InChIKey is DCKSJUHTNMZEEL-FTPOTTDRSA-N. The full InChI is InChI=1S/C11H14N6O.ClH/c1-8-14-16-11(17(8)12)15-13-7-9-3-5-10(18-2)6-4-9;/h3-7H,12H2,1-2H3,(H,15,16);1H/b13-7+;.
What are the key properties of 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride?
3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride has a molecular weight of 282.74 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride is sourced from PubChem (CID 22693713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).